Spiroxasone
Basic information
- CAS
6673-97-8- Standard SMILES
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@H]12- InChIKey
XKCGICBTWRNUCL-KIEAKMPYSA-N- Molecular formula
- C24H34O3S
- Average molar mass
- 402.6 g/mol
- Monoisotopic mass
- 402.22286612
Overview
Spiroxasone is an oxo steroid.
Names & identifiers
- Preferred name
- Spiroxasone
- IUPAC
- S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
- English name
- Sprioxasone
- Molecular formula
- C24H34O3S
- Molecular weight
- 402.596
Names & synonyms
SPIROXASONE6673-97-88P0U2ZA1NQS-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioateSpiroxasone [USAN:INN]UNII-8P0U2ZA1NQEspiroxasonaSPIROXASONE [INN]Spiroxasone (USAN/INN)SPIROXASONE [USAN]orb2814824CHEMBL2105514
Show more names
Sprioxasone(17R)-4',5'-Dihydro-7α-(acetylthio)spiro[androst-4-ene-17,2'(3'H)-furan]-3-oneSpiro[androst-4-ene-17,2'(3'H)-furan]-3-one, 7-(acetylthio)-4',5'-dihydro-, (7α,17β)-
SCHEMBL20017035CHEBI:177471XKCGICBTWRNUCL-KIEAKMPYSA-NDTXSID101024404Spiro(androst-4-ene-17,2'(3'H)-furan)-3-one, 4',5'-dihydro-7alpha-mercapto-, acetateAcetic acid, thio-, S-ester with 4',5'-dihydro-7alpha-mercaptospiro(androst-4-ene-17,2'(3'H)-furan)-oneNS00126636D05912
Database identifiers
- CAS
6673-97-8
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 744
Physicochemical properties
- Boiling point
- 542.5 · 542.5±50.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- FDA UNII
- 8 P0U2ZA1NQ · 8P0U2ZA1NQ
Chemistry & industry
Applications
UsesDiuretic.
Additional notes
DefinitionChEBI: Spiroxasone is an oxo steroid.
Suppliers
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Related reactions
2 records
Compound notes
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